期刊
MOLECULES
卷 26, 期 10, 页码 -出版社
MDPI
DOI: 10.3390/molecules26102965
关键词
topological insulators; chemical bond; electron density
资金
- FONDECYT [1191353, 1181121]
- CONICYT through REDES [190102]
- Centers of Excellence With Basal-Conicyt [FB0807]
- Center for the Development of Nanoscience and Nanotechnology CEDENNA [AFB180001]
- Conicyt PIA/Anillo [ACT192023]
- supercomputing infrastructure of the NLHPC [ECM-02]
- Spanish MICINN [PGC2018-095953-B-I00]
- FICyT [FC-GRUPIN-IDI/2018/000177]
- European Union FEDER
- Programa de Cooperacion Cientfifica ECOS-CONICYT [ECOS170045]
This study introduces a real space understanding of the Su-Schrieffer-Heeger model of polyacetylene through delocalization indices defined within the quantum theory of atoms in molecules, providing insights into the relevance of sublattices induced by chiral symmetry. The approach enables differentiation between different phases of insulators and helps identify chirality and topological behavior in the system.
A real space understanding of the Su-Schrieffer-Heeger model of polyacetylene is introduced thanks to delocalization indices defined within the quantum theory of atoms in molecules. This approach enables to go beyond the analysis of electron localization usually enabled by topological insulator indices-such as IPR-enabling to differentiate between trivial and topological insulator phases. The approach is based on analyzing the electron delocalization between second neighbors, thus highlighting the relevance of the sublattices induced by chiral symmetry. Moreover, the second neighbor delocalization index, delta(i,i+2), also enables to identify the presence of chirality and when it is broken by doping or by eliminating atom pairs (as in the case of odd number of atoms chains). Hints to identify bulk behavior thanks to delta(1,3) are also provided. Overall, we present a very simple, orbital invariant visualization tool that should help the analysis of chirality (independently of the crystallinity of the system) as well as spreading the concepts of topological behavior thanks to its relationship with well-known chemical concepts.
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